Journal of Scientific Computing

, Volume 66, Issue 3, pp 1218–1233 | Cite as

Direct Minimization for Ensemble Electronic Structure Calculations



We consider a direct optimization approach for ensemble density functional theory electronic structure calculations. The update operator for the electronic orbitals takes the structure of the Stiefel manifold into account and we present an optimization scheme for the occupation numbers that ensures that the constraints remain satisfied. We also compare sequential and simultaneous quasi-Newton and nonlinear conjugate gradient optimization procedures, and demonstrate that simultaneous optimization of the electronic orbitals and occupation numbers improve performance compared to the sequential approach.


Quasi-Newton method Nonlinear conjugate gradient Ensemble optimization Electronic structure Stiefel manifold 


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Copyright information

© Springer Science+Business Media New York 2015

Authors and Affiliations

  1. 1.Department of Mathematics and Systems AnalysisAalto University School of ScienceEspooFinland
  2. 2.COMP/Department of Applied PhysicsAalto Univerity School of ScienceEspooFinland

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